USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 LYS NZ :NH3+ -167:sc= 2.1 (180deg=0.569) USER MOD Set 1.2: A 23 THR OG1 : rot -130:sc= 0.843 USER MOD Single : A 17 ASN : amide:sc= -3.65! C(o=-3.6!,f=-3.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= 1.22 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.588 31.389 10.695 1.00 0.33 N ATOM 240 CA GLY A 16 -28.719 30.415 11.827 1.00 0.34 C ATOM 241 C GLY A 16 -27.923 30.898 13.044 1.00 0.38 C ATOM 242 O GLY A 16 -26.733 31.128 12.955 1.00 0.70 O ATOM 0 HA2 GLY A 16 -29.769 30.298 12.095 1.00 0.34 H new ATOM 0 HA3 GLY A 16 -28.359 29.435 11.515 1.00 0.34 H new ATOM 246 N ASN A 17 -28.594 31.064 14.166 1.00 0.23 N ATOM 247 CA ASN A 17 -27.941 31.552 15.430 1.00 0.26 C ATOM 248 C ASN A 17 -26.430 31.257 15.464 1.00 0.27 C ATOM 249 O ASN A 17 -26.003 30.121 15.567 1.00 0.37 O ATOM 250 CB ASN A 17 -28.660 30.795 16.558 1.00 0.33 C ATOM 251 CG ASN A 17 -27.821 30.824 17.844 1.00 0.68 C ATOM 252 OD1 ASN A 17 -27.678 29.819 18.507 1.00 1.38 O ATOM 253 ND2 ASN A 17 -27.265 31.939 18.233 1.00 0.98 N ATOM 0 H ASN A 17 -29.592 30.876 14.259 1.00 0.23 H new ATOM 0 HA ASN A 17 -28.026 32.635 15.521 1.00 0.26 H new ATOM 0 HB2 ASN A 17 -29.635 31.246 16.743 1.00 0.33 H new ATOM 0 HB3 ASN A 17 -28.838 29.763 16.256 1.00 0.33 H new ATOM 0 HD21 ASN A 17 -26.714 31.962 19.091 1.00 0.98 H new ATOM 0 HD22 ASN A 17 -27.382 32.788 17.679 1.00 0.98 H new ATOM 260 N LYS A 18 -25.631 32.289 15.404 1.00 0.33 N ATOM 261 CA LYS A 18 -24.147 32.118 15.465 1.00 0.45 C ATOM 262 C LYS A 18 -23.731 32.234 16.947 1.00 0.56 C ATOM 263 O LYS A 18 -24.482 31.807 17.805 1.00 0.57 O ATOM 264 CB LYS A 18 -23.604 33.261 14.591 1.00 0.53 C ATOM 265 CG LYS A 18 -24.200 33.172 13.179 1.00 0.50 C ATOM 266 CD LYS A 18 -24.187 34.558 12.530 1.00 0.57 C ATOM 267 CE LYS A 18 -25.362 35.387 13.060 1.00 1.09 C ATOM 268 NZ LYS A 18 -26.500 35.096 12.137 1.00 1.53 N ATOM 0 H LYS A 18 -25.946 33.255 15.314 1.00 0.33 H new ATOM 0 HA LYS A 18 -23.768 31.162 15.105 1.00 0.45 H new ATOM 0 HB2 LYS A 18 -23.853 34.223 15.040 1.00 0.53 H new ATOM 0 HB3 LYS A 18 -22.517 33.205 14.540 1.00 0.53 H new ATOM 0 HG2 LYS A 18 -23.626 32.470 12.574 1.00 0.50 H new ATOM 0 HG3 LYS A 18 -25.220 32.791 13.227 1.00 0.50 H new ATOM 0 HD2 LYS A 18 -23.246 35.063 12.747 1.00 0.57 H new ATOM 0 HD3 LYS A 18 -24.256 34.463 11.446 1.00 0.57 H new ATOM 0 HE2 LYS A 18 -25.607 35.111 14.085 1.00 1.09 H new ATOM 0 HE3 LYS A 18 -25.122 36.450 13.065 1.00 1.09 H new ATOM 0 HZ1 LYS A 18 -27.339 35.631 12.441 1.00 1.53 H new ATOM 0 HZ2 LYS A 18 -26.242 35.376 11.169 1.00 1.53 H new ATOM 0 HZ3 LYS A 18 -26.712 34.078 12.158 1.00 1.53 H new ATOM 282 N PRO A 19 -22.581 32.809 17.237 1.00 0.68 N ATOM 283 CA PRO A 19 -22.255 32.913 18.690 1.00 0.81 C ATOM 284 C PRO A 19 -23.229 33.869 19.436 1.00 0.83 C ATOM 285 O PRO A 19 -23.304 33.823 20.650 1.00 0.96 O ATOM 286 CB PRO A 19 -20.792 33.367 18.730 1.00 0.93 C ATOM 287 CG PRO A 19 -20.550 34.000 17.413 1.00 0.87 C ATOM 288 CD PRO A 19 -21.425 33.269 16.436 1.00 0.75 C ATOM 0 HA PRO A 19 -22.379 31.966 19.216 1.00 0.81 H new ATOM 0 HB2 PRO A 19 -20.620 34.071 19.544 1.00 0.93 H new ATOM 0 HB3 PRO A 19 -20.121 32.523 18.891 1.00 0.93 H new ATOM 0 HG2 PRO A 19 -20.796 35.062 17.439 1.00 0.87 H new ATOM 0 HG3 PRO A 19 -19.500 33.923 17.130 1.00 0.87 H new ATOM 0 HD2 PRO A 19 -21.742 33.922 15.623 1.00 0.75 H new ATOM 0 HD3 PRO A 19 -20.898 32.429 15.984 1.00 0.75 H new ATOM 296 N PRO A 20 -23.989 34.661 18.690 1.00 0.75 N ATOM 297 CA PRO A 20 -24.992 35.545 19.365 1.00 0.80 C ATOM 298 C PRO A 20 -26.373 35.393 18.701 1.00 0.70 C ATOM 299 O PRO A 20 -26.515 34.741 17.680 1.00 0.61 O ATOM 300 CB PRO A 20 -24.461 36.958 19.156 1.00 0.90 C ATOM 301 CG PRO A 20 -23.637 36.865 17.929 1.00 0.85 C ATOM 302 CD PRO A 20 -23.035 35.493 17.931 1.00 0.80 C ATOM 0 HA PRO A 20 -25.118 35.298 20.419 1.00 0.80 H new ATOM 0 HB2 PRO A 20 -25.274 37.674 19.035 1.00 0.90 H new ATOM 0 HB3 PRO A 20 -23.868 37.290 20.008 1.00 0.90 H new ATOM 0 HG2 PRO A 20 -24.246 37.021 17.039 1.00 0.85 H new ATOM 0 HG3 PRO A 20 -22.861 37.630 17.923 1.00 0.85 H new ATOM 0 HD2 PRO A 20 -22.904 35.118 16.916 1.00 0.80 H new ATOM 0 HD3 PRO A 20 -22.051 35.494 18.400 1.00 0.80 H new ATOM 325 N LYS A 22 -29.705 33.874 19.583 1.00 0.62 N ATOM 326 CA LYS A 22 -30.183 32.447 19.503 1.00 0.59 C ATOM 327 C LYS A 22 -31.630 32.357 18.982 1.00 0.51 C ATOM 328 O LYS A 22 -32.411 31.545 19.445 1.00 0.62 O ATOM 329 CB LYS A 22 -30.088 31.870 20.936 1.00 0.78 C ATOM 330 CG LYS A 22 -30.465 32.905 22.024 1.00 0.87 C ATOM 331 CD LYS A 22 -31.806 33.590 21.711 1.00 0.82 C ATOM 332 CE LYS A 22 -32.966 32.740 22.243 1.00 0.92 C ATOM 333 NZ LYS A 22 -33.942 32.656 21.115 1.00 0.84 N ATOM 0 HA LYS A 22 -29.569 31.882 18.801 1.00 0.59 H new ATOM 0 HB2 LYS A 22 -30.747 31.005 21.019 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -29.073 31.516 21.114 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -30.526 32.410 22.993 1.00 0.87 H new ATOM 0 HG3 LYS A 22 -29.680 33.657 22.099 1.00 0.87 H new ATOM 0 HD2 LYS A 22 -31.832 34.581 22.165 1.00 0.82 H new ATOM 0 HD3 LYS A 22 -31.910 33.729 20.635 1.00 0.82 H new ATOM 0 HE2 LYS A 22 -32.623 31.749 22.541 1.00 0.92 H new ATOM 0 HE3 LYS A 22 -33.419 33.199 23.122 1.00 0.92 H new ATOM 0 HZ1 LYS A 22 -34.848 32.285 21.466 1.00 0.84 H new ATOM 0 HZ2 LYS A 22 -34.089 33.603 20.712 1.00 0.84 H new ATOM 0 HZ3 LYS A 22 -33.569 32.021 20.380 1.00 0.84 H new ATOM 347 N THR A 23 -32.000 33.179 18.034 1.00 0.39 N ATOM 348 CA THR A 23 -33.406 33.134 17.511 1.00 0.40 C ATOM 349 C THR A 23 -33.452 32.989 15.978 1.00 0.33 C ATOM 350 O THR A 23 -34.453 32.572 15.429 1.00 0.41 O ATOM 351 CB THR A 23 -34.018 34.470 17.940 1.00 0.56 C ATOM 352 OG1 THR A 23 -33.954 34.589 19.357 1.00 0.66 O ATOM 353 CG2 THR A 23 -35.477 34.534 17.490 1.00 0.72 C ATOM 0 H THR A 23 -31.396 33.877 17.599 1.00 0.39 H new ATOM 0 HA THR A 23 -33.947 32.272 17.902 1.00 0.40 H new ATOM 0 HB THR A 23 -33.461 35.286 17.480 1.00 0.56 H new ATOM 0 HG1 THR A 23 -34.835 34.842 19.704 1.00 0.66 H new ATOM 0 HG21 THR A 23 -35.911 35.486 17.796 1.00 0.72 H new ATOM 0 HG22 THR A 23 -35.527 34.445 16.405 1.00 0.72 H new ATOM 0 HG23 THR A 23 -36.035 33.717 17.947 1.00 0.72 H new ATOM 361 N CYS A 24 -32.396 33.340 15.284 1.00 0.28 N ATOM 362 CA CYS A 24 -32.403 33.232 13.788 1.00 0.32 C ATOM 363 C CYS A 24 -32.770 31.812 13.331 1.00 0.33 C ATOM 364 O CYS A 24 -33.558 31.636 12.422 1.00 0.47 O ATOM 365 CB CYS A 24 -30.978 33.576 13.359 1.00 0.33 C ATOM 366 SG CYS A 24 -30.875 35.337 12.954 1.00 0.57 S ATOM 0 H CYS A 24 -31.530 33.696 15.687 1.00 0.28 H new ATOM 0 HA CYS A 24 -33.144 33.897 13.344 1.00 0.32 H new ATOM 0 HB2 CYS A 24 -30.278 33.335 14.159 1.00 0.33 H new ATOM 0 HB3 CYS A 24 -30.693 32.976 12.495 1.00 0.33 H new ATOM 0 HG CYS A 24 -29.661 35.629 12.591 1.00 0.57 H new ATOM 372 N LEU A 25 -32.202 30.803 13.946 1.00 0.31 N ATOM 373 CA LEU A 25 -32.516 29.395 13.539 1.00 0.39 C ATOM 374 C LEU A 25 -34.017 29.124 13.673 1.00 0.47 C ATOM 375 O LEU A 25 -34.748 29.105 12.701 1.00 0.52 O ATOM 376 CB LEU A 25 -31.742 28.507 14.521 1.00 0.47 C ATOM 377 CG LEU A 25 -30.317 28.287 14.018 1.00 0.50 C ATOM 378 CD1 LEU A 25 -29.448 27.782 15.168 1.00 0.63 C ATOM 379 CD2 LEU A 25 -30.327 27.249 12.899 1.00 0.52 C ATOM 0 H LEU A 25 -31.535 30.892 14.712 1.00 0.31 H new ATOM 0 HA LEU A 25 -32.240 29.205 12.502 1.00 0.39 H new ATOM 0 HB2 LEU A 25 -31.720 28.973 15.506 1.00 0.47 H new ATOM 0 HB3 LEU A 25 -32.248 27.548 14.633 1.00 0.47 H new ATOM 0 HG LEU A 25 -29.915 29.227 13.639 1.00 0.50 H new ATOM 0 HD11 LEU A 25 -28.430 27.624 14.812 1.00 0.63 H new ATOM 0 HD12 LEU A 25 -29.442 28.520 15.970 1.00 0.63 H new ATOM 0 HD13 LEU A 25 -29.851 26.841 15.543 1.00 0.63 H new ATOM 0 HD21 LEU A 25 -29.310 27.092 12.540 1.00 0.52 H new ATOM 0 HD22 LEU A 25 -30.727 26.309 13.278 1.00 0.52 H new ATOM 0 HD23 LEU A 25 -30.951 27.604 12.079 1.00 0.52 H new ATOM 391 N LYS A 26 -34.458 28.923 14.890 1.00 0.54 N ATOM 392 CA LYS A 26 -35.898 28.654 15.189 1.00 0.65 C ATOM 393 C LYS A 26 -36.509 27.601 14.239 1.00 0.65 C ATOM 394 O LYS A 26 -36.509 26.422 14.538 1.00 0.78 O ATOM 395 CB LYS A 26 -36.591 30.012 15.041 1.00 0.70 C ATOM 396 CG LYS A 26 -36.868 30.603 16.426 1.00 0.86 C ATOM 397 CD LYS A 26 -38.063 31.558 16.344 1.00 1.06 C ATOM 398 CE LYS A 26 -39.367 30.752 16.301 1.00 1.09 C ATOM 399 NZ LYS A 26 -40.065 31.204 15.062 1.00 1.34 N ATOM 0 H LYS A 26 -33.858 28.935 15.715 1.00 0.54 H new ATOM 0 HA LYS A 26 -36.024 28.233 16.187 1.00 0.65 H new ATOM 0 HB2 LYS A 26 -35.963 30.691 14.464 1.00 0.70 H new ATOM 0 HB3 LYS A 26 -37.525 29.897 14.491 1.00 0.70 H new ATOM 0 HG2 LYS A 26 -37.075 29.805 17.139 1.00 0.86 H new ATOM 0 HG3 LYS A 26 -35.988 31.134 16.789 1.00 0.86 H new ATOM 0 HD2 LYS A 26 -38.066 32.227 17.205 1.00 1.06 H new ATOM 0 HD3 LYS A 26 -37.981 32.183 15.455 1.00 1.06 H new ATOM 0 HE2 LYS A 26 -39.167 29.681 16.272 1.00 1.09 H new ATOM 0 HE3 LYS A 26 -39.975 30.939 17.186 1.00 1.09 H new ATOM 0 HZ1 LYS A 26 -40.846 30.552 14.846 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 -40.443 32.162 15.206 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 -39.393 31.213 14.269 1.00 1.34 H new ATOM 413 N GLU A 27 -37.038 28.020 13.114 1.00 0.62 N ATOM 414 CA GLU A 27 -37.667 27.055 12.152 1.00 0.66 C ATOM 415 C GLU A 27 -36.651 26.017 11.653 1.00 0.59 C ATOM 416 O GLU A 27 -36.946 24.840 11.586 1.00 0.68 O ATOM 417 CB GLU A 27 -38.159 27.919 10.986 1.00 0.74 C ATOM 418 CG GLU A 27 -39.315 28.817 11.451 1.00 0.87 C ATOM 419 CD GLU A 27 -38.804 30.243 11.676 1.00 0.82 C ATOM 420 OE1 GLU A 27 -38.400 30.866 10.709 1.00 0.86 O ATOM 421 OE2 GLU A 27 -38.823 30.683 12.813 1.00 0.97 O ATOM 0 H GLU A 27 -37.062 28.996 12.818 1.00 0.62 H new ATOM 0 HA GLU A 27 -38.472 26.492 12.624 1.00 0.66 H new ATOM 0 HB2 GLU A 27 -37.341 28.532 10.606 1.00 0.74 H new ATOM 0 HB3 GLU A 27 -38.489 27.283 10.165 1.00 0.74 H new ATOM 0 HG2 GLU A 27 -40.109 28.819 10.705 1.00 0.87 H new ATOM 0 HG3 GLU A 27 -39.745 28.425 12.373 1.00 0.87 H new ATOM 428 N GLU A 28 -35.466 26.442 11.294 1.00 0.50 N ATOM 429 CA GLU A 28 -34.442 25.472 10.788 1.00 0.47 C ATOM 430 C GLU A 28 -33.707 24.780 11.954 1.00 0.48 C ATOM 431 O GLU A 28 -33.397 23.605 11.878 1.00 0.53 O ATOM 432 CB GLU A 28 -33.484 26.311 9.928 1.00 0.45 C ATOM 433 CG GLU A 28 -32.582 27.170 10.821 1.00 0.45 C ATOM 434 CD GLU A 28 -32.048 28.365 10.032 1.00 0.45 C ATOM 435 OE1 GLU A 28 -32.707 29.391 10.034 1.00 0.51 O ATOM 436 OE2 GLU A 28 -30.988 28.235 9.442 1.00 0.53 O ATOM 0 H GLU A 28 -35.162 27.415 11.328 1.00 0.50 H new ATOM 0 HA GLU A 28 -34.893 24.666 10.210 1.00 0.47 H new ATOM 0 HB2 GLU A 28 -32.874 25.656 9.306 1.00 0.45 H new ATOM 0 HB3 GLU A 28 -34.054 26.950 9.254 1.00 0.45 H new ATOM 0 HG2 GLU A 28 -33.142 27.518 11.689 1.00 0.45 H new ATOM 0 HG3 GLU A 28 -31.752 26.571 11.196 1.00 0.45 H new